Mrv0541 02241220592D          

 21 21  0  0  1  0            999 V2000
   -3.0676    2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023723

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1

> <INCHI_KEY>
PMTMAFAPLCGXGK-JMTMCXQRSA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.4131

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.151487478730346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.079546357333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.017647713652938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.784583565856928

> <JCHEM_PKA_STRONGEST_BASIC>
-4.934463579077429

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
87.25580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-oxo-phytodienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-oxo-PDA

> <CAS>
85551-10-6

$$$$